05918nam 2200805 a 450 991081938330332120200520144314.00-19-967365-90-19-152477-81-280-75410-91-4294-9265-1(CKB)2560000000298325(EBL)415545(OCoLC)476243248(SSID)ssj0000204741(PQKBManifestationID)11954486(PQKBTitleCode)TC0000204741(PQKBWorkID)10188241(PQKB)10644067(StDuBDS)EDZ0000072324(MiAaPQ)EBC415545(Au-PeEL)EBL415545(CaPaEBR)ebr10271535(CaONFJC)MIL75410(PPN)159205964(EXLCZ)99256000000029832520060816d2007 uy 0engur|||||||||||txtccrMolecular aggregation structure analysis and molecular simulation of crystals and liquids /Angelo Gavezzotti1st ed.Oxford ;New York Oxford University Press20071 online resource (442 p.)IUCr Monographs on crystallography ;19Description based upon print version of record.0-19-857080-5 0-19-171877-7 Includes bibliographical references and index.Contents; PART I: FUNDAMENTALS; 1 The molecule: structure, size and shape; 1.1 Atoms and bonds; 1.2 Classification concepts in many particle systems; 1.3 Must a molecule have a size?; 1.4 Must a molecule have a shape?; 1.5 Historical portraits: a chemistry course in the early 1960's; 2 Molecular vibrations and molecular force fields; 2.1 Vibrational modes and force constants; 2.2 Molecular mechanics; 2.3 Evolution of molecular force fields; 2.4 Appendix: an example of coordinate transformation; 2.5 Historical portraits: Got a force constant?; 3 Quantum chemistry3.1 Some fundamentals of quantum mechanics 3.2 The hydrogen atom and atomic orbitals; 3.3 Spin; 3.4 Many-electron systems; 3.5 Molecular orbitals: The Fock and Roothaan equations; 3.6 Approximate quantum chemical methods: NDO and EHT; 3.7 Evolution of quantum chemical calculations: Beyond Hartree-Fock; 3.8 Dimerization energies and basis set superposition error; 3.9 Historical portraits: early experiences in quantum chemistry; 4 The physical nature and the computer simulation of the intermolecular potential; 4.1 Experimental facts and conceptual framework4.2 The representation of the molecular charge distribution and of the electric potential 4.3 Coulombic potential energy; 4.4 Polarization (electrostatic induction) energy; 4.5 Dispersion energy; 4.6 Pauli (exchange) repulsion energy; 4.7 Total energies versus partitioned energies; 4.8 Intermolecular hydrogen bonding; 4.9 Simulation methods; 4.10 Ad hoc or transferable? Force field fitting from ab initio calculations; 5 Crystal symmetry and X-ray diffraction; 5.1 A structural view of crystal symmetry: bottom-up crystallography; 5.2 Space group symmetry and its mathematical representation5.3 von Laue's idea, 1912 5.4 The structure factor; 5.5 Miller indices and Bragg's law; 5.6 The electron density in a crystal; 5.7 The atomic prejudice; 5.8 Structure and X-ray diffraction: Some examples; 5.9 Historical portraits: Training of a crystallographer in the 1960's; 6 Periodic systems: Crystal orbitals and lattice dynamics; 6.1 The mathematical description of crystal periodicity; 6.2 The electronic structure of solids; 6.3 Lattice dynamics and lattice vibrations; 7 Molecular structure and macroscopic properties: Calorimetry and thermodynamics; 7.1 Molecules and macroscopic bodies7.2 Energy 7.3 Heat capacity; 7.4 Entropy; 7.5 Free energy and chemical equilibrium; 7.6 Thermodynamic measurements; 7.7 Derivatives; 8 Correlation studies in organic solids; 8.1 The Cambridge Structural Database (CSD) of organic crystals; 8.2 Structure correlation; 8.3 Retrieval of molecular and crystal structures from the CSD; 8.4 The SubHeat database; 8.5 The geometrical categorization of intermolecular bonding; 8.6 Space analysis of molecular packing modes; 8.7 The calculation of intermolecular energies in crystals; 8.8 General-purpose force fields for organic crystals8.9 Accuracy and reproducibilityThe book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and then to describe the present status of studies on the processes by which organic molecules aggregate to form observable bodies and to determine their physical and chemical properties. - ;This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistInternational Union of Crystallography monographs on crystallography ;19.CrystallographyIntermolecular forcesComputer simulationMolecular dynamicsComputer simulationQuantum chemistryComputer simulationCrystalsLiquidsCrystallography.Intermolecular forcesComputer simulation.Molecular dynamicsComputer simulation.Quantum chemistryComputer simulation.Crystals.Liquids.548Gavezzotti Angelo555134MiAaPQMiAaPQMiAaPQBOOK9910819383303321Molecular aggregation4078315UNINA